N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine

C12H18FNO — CID 68574125

IUPACN-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine
SMILESCCCCNCc1ccc(OC)cc1F
InChIInChI=1S/C12H18FNO/c1-3-4-7-14-9-10-5-6-11(15-2)8-12(10)13/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeyLIWHFBFHIIWVJV-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.72
Rot. Bonds6

About N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine

N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine (PubChem CID 68574125) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine
PubChem CID68574125
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC NameN-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine
SMILESCCCCNCc1ccc(OC)cc1F
InChIInChI=1S/C12H18FNO/c1-3-4-7-14-9-10-5-6-11(15-2)8-12(10)13/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeyLIWHFBFHIIWVJV-UHFFFAOYSA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876306
N-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyloctan-1-amine
CID 107814945
2-(butylaminomethyl)-5-methoxyaniline
CID 115413844
N-ethyl-4-(2-fluoro-4-methoxyphenyl)butan-1-amine
CID 65303375
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
2-[(2-fluoro-4-methoxyphenyl)methylamino]ethylurea
CID 102876604
N'-[(2-fluoro-5-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 142265352
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114163014
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-piperidin-1-ylethanamine
CID 102876339
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 102876689
1-(4-ethylcyclohexyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876292

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine (CID 68574125) is N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine is CCCCNCc1ccc(OC)cc1F.
What is the InChIKey of N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is LIWHFBFHIIWVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-3-4-7-14-9-10-5-6-11(15-2)8-12(10)13/h5-6,8,14H,3-4,7,9H2,1-2H3.
What are the key properties of N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine?
N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 211.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 68574125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).